mirror of
https://github.com/pfloos/quack
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116 lines
2.8 KiB
Fortran
116 lines
2.8 KiB
Fortran
subroutine unrestricted_linear_response_C_pp(ispin,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb,nPt,lambda,&
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e,ERI_aaaa,ERI_aabb,ERI_bbbb,C_pp)
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! Compute linear response
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: ispin
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nPaa
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integer,intent(in) :: nPab
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integer,intent(in) :: nPbb
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integer,intent(in) :: nPt
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double precision,intent(in) :: lambda
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: eF
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double precision,external :: Kronecker_delta
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integer :: i,j,a,b,c,d,ab,cd
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! Output variables
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double precision,intent(out) :: C_pp(nPt,nPt)
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eF = 0d0
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!-----------------------------------------------
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! Build C matrix for spin-conserving transitions
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!-----------------------------------------------
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if(ispin == 1) then
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! aaaa block
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ab = 0
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do a=nO(1)+1,nBas-nR(1)
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do b=a,nBas-nR(1)
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ab = ab + 1
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cd = 0
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do c=nO(1)+1,nBas-nR(1)
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do d=c,nBas-nR(1)
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cd = cd + 1
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C_pp(ab,cd) = (e(a,1) + e(b,1) - eF)*Kronecker_delta(a,c)*Kronecker_delta(b,d) &
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+ lambda*(ERI_aaaa(a,b,c,d) - ERI_aaaa(a,b,d,c))
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!write(*,*) C_pp(ab,cd)
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end do
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end do
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end do
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end do
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! bbbb block
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ab = 0
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do a=nO(2)+1,nBas-nR(2)
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do b=a,nBas-nR(2)
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ab = ab + 1
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cd = 0
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do c=nO(2)+1,nBas-nR(2)
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do d=c,nBas-nR(2)
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cd = cd + 1
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C_pp(nPaa+ab,nPaa+cd) = (e(a,2) + e(b,2) - eF)*Kronecker_delta(a,c) &
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*Kronecker_delta(b,d) + lambda*(ERI_bbbb(a,b,c,d) - ERI_bbbb(a,b,d,c))
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!write(*,*) 'nPaa+ab',nPaa+ab
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end do
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end do
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end do
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end do
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end if
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!
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!-----------------------------------------------
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! Build C matrix for spin-flip transitions
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!-----------------------------------------------
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if(ispin == 2) then
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C_pp(:,:) = 0d0
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! abab block
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ab = 0
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do a=nO(1)+1,nBas-nR(1)
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do b=nO(2)+1,nBas-nR(2)
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ab = ab + 1
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cd = 0
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do c=nO(1)+1,nBas-nR(1)
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do d=nO(2)+1,nBas-nR(2)
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cd = cd + 1
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C_pp(ab,cd) = (e(a,1) + e(b,2))*Kronecker_delta(a,c) &
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*Kronecker_delta(b,c) + lambda*ERI_aabb(a,b,c,d)
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end do
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end do
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end do
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end do
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end if
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end subroutine unrestricted_linear_response_C_pp
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